(2S,4R)-4-amino-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 309090
• 分子式: C10H18N2O4
• 平均质量: 230.26092
• 单一同位素质量: 230.12665707
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@H](C1)N
• Canonical SMILES: N[C@@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C10H18N2O4/c1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14/h6-7H,4-5,11H2,1-3H3,(H,13,14)/t6-,7+/m1/s1
• InChIKey: WDWRIVZIPSHUOR-RQJHMYQMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-amino-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid
• 别名: (4R)-4-amino-1-(tert-butoxycarbonyl)-L-proline

登记号

• CAS号: 132622-69-6
• MDL号: MFCD05664215

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3361487
• LogD (pH = 7.4): -2.3353326
• Log P: -2.3328388
• 摩尔折射率: 56.0348 cm^3
• 极化性: 22.460443 Å^3
• 极化表面积: 92.86 Å^2